Model potential SCF calculations on Cl2, Br2, I2

1 July 1980

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 73 (1) , 402-406
https://doi.org/10.1063/1.439888

Abstract

The model potential method proposed by Bonifacic and Huzinaga is tested for Cl₂, Br₂, and I₂. The results are compared with all electron Hartree–Fock–Roothaan calculations, since the method is primarily designed to simulate them, not to reproduce experimental data directly. Overall performance of the method is satisfactory, but the results for I₂ may be indicating possible difficulties with increasing nuclear charge.

Keywords

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